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BaSr3U2(MoO6)2

Alexandria ALEX

Alex-ID: agm010785111 · 空间群: P1 (#1)

基础信息

化学式
BaSr3U2(MoO6)2
Alex-ID
agm010785111
元素数
5
位点数
20
空间群
P1 (#1)
晶系
triclinic
体积
302.89
ų
晶胞参数 a
5.9675
Å
晶胞参数 b
6.0177
Å
晶胞参数 c
10.3172
Å
α 角
90.19
°
β 角
106.42
°
γ 角
120.06
°

组成

元素组成(原子分数)
组成信息
化学式
BaSr3U2(MoO6)2
Ba
1.00 · 5.0%
Sr
3.00 · 15.0%
U
2.00 · 10.0%
Mo
2.00 · 10.0%
O
12.00 · 60.0%

能量与稳定性

凸包上方能量
0.0116
eV/atom
形成能
-3.2090
eV/atom
校正后总能量
-174.9077
eV
原始总能量
-159.4182
eV

电子结构

间接带隙
0.9123
eV
直接带隙
0.9207
eV
费米能级态密度
-0.2842
总磁矩
8.0000
μB

其他信息

原型 ID

AB2C2D3E12_4_spg160

分解产物

Sr2UMoO6 Ba2UMoO6

计算时间

2024-07-24 05:55:48.454382

引用参考

Alexandria 官方页面
https://alexandria.icams.rub.de/
参考引用

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm010785111).

文献引用

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

晶体结构 3D 渲染

加载 3D 结构...

样式: Ball & Stick
原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm010785111
data_agm010785111
_cell_length_a     5.96752
_cell_length_b     6.01770
_cell_length_c     10.31718
_cell_angle_alpha  90.18724
_cell_angle_beta   106.41549
_cell_angle_gamma  120.05570
_cell_volume       302.89356
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Ba1 Ba 0.24942 0.61923 0.87472 1.00000
  Sr1 Sr 0.75061 0.38992 0.12459 1.00000
  Sr2 Sr 0.75008 0.88976 0.62294 1.00000
  Sr3 Sr 0.24936 0.11166 0.37642 1.00000
  U1 U 0.00073 0.00076 0.00266 1.00000
  U2 U 0.99887 0.49887 0.49755 1.00000
  Mo1 Mo 0.50009 0.75018 0.25170 1.00000
  Mo2 Mo 0.50062 0.25001 0.74807 1.00000
  O1 O 0.30034 0.39310 0.10899 1.00000
  O2 O 0.30145 0.89605 0.60083 1.00000
  O3 O 0.69381 0.10159 0.39827 1.00000
  O4 O 0.71914 0.60066 0.89962 1.00000
  O5 O 0.24857 0.53418 0.37500 1.00000
  O6 O 0.25333 0.06215 0.87736 1.00000
  O7 O 0.74975 0.96330 0.12631 1.00000
  O8 O 0.74985 0.46333 0.62229 1.00000
  O9 O 0.80481 0.65567 0.35062 1.00000
  O10 O 0.78349 0.13301 0.85088 1.00000
  O11 O 0.19920 0.84762 0.15063 1.00000
  O12 O 0.19648 0.33895 0.64055 1.00000
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